4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]aniline;N-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]acetamide

C58H70N16O3 — CID 91403272

IUPAC4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]aniline;N-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2nc(N3C[C@@H](C)O[C@@H](C)C3)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1.C[C@@H]1CN(c2nc(-c3ccc(N)cc3)nc3c2cnn3C2CCN(Cc3cccnc3)CC2)C[C@H](C)O1
InChIInChI=1S/C30H36N8O2.C28H34N8O/c1-20-17-37(18-21(2)40-20)29-27-16-32-38(26-10-13-36(14-11-26)19-23-5-4-12-31-15-23)30(27)35-28(34-29)24-6-8-25(9-7-24)33-22(3)39;1-19-16-35(17-20(2)37-19)27-25-15-31-36(28(25)33-26(32-27)22-5-7-23(29)8-6-22)24-9-12-34(13-10-24)18-21-4-3-11-30-14-21/h4-9,12,15-16,20-21,26H,10-11,13-14,17-19H2,1-3H3,(H,33,39);3-8,11,14-15,19-20,24H,9-10,12-13,16-18,29H2,1-2H3/t20-,21+;19-,20+
InChIKeyVCNVDXHINRTPMK-BQUQLVFISA-N
MW1039.31 g/mol
LogP8.22
Rot. Bonds11

About 4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]aniline;N-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]acetamide

4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]aniline;N-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]acetamide (PubChem CID 91403272) has the molecular formula C58H70N16O3 and a molecular weight of 1039.31 g/mol. Its IUPAC name is 4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]aniline;N-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]acetamide.

Molecular Properties

Compound Name4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]aniline;N-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]acetamide
PubChem CID91403272
Molecular FormulaC58H70N16O3
Molecular Weight1039.31 g/mol
Exact Mass1038.58
IUPAC Name4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]aniline;N-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2nc(N3C[C@@H](C)O[C@@H](C)C3)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1.C[C@@H]1CN(c2nc(-c3ccc(N)cc3)nc3c2cnn3C2CCN(Cc3cccnc3)CC2)C[C@H](C)O1
InChIInChI=1S/C30H36N8O2.C28H34N8O/c1-20-17-37(18-21(2)40-20)29-27-16-32-38(26-10-13-36(14-11-26)19-23-5-4-12-31-15-23)30(27)35-28(34-29)24-6-8-25(9-7-24)33-22(3)39;1-19-16-35(17-20(2)37-19)27-25-15-31-36(28(25)33-26(32-27)22-5-7-23(29)8-6-22)24-9-12-34(13-10-24)18-21-4-3-11-30-14-21/h4-9,12,15-16,20-21,26H,10-11,13-14,17-19H2,1-3H3,(H,33,39);3-8,11,14-15,19-20,24H,9-10,12-13,16-18,29H2,1-2H3/t20-,21+;19-,20+
InChIKeyVCNVDXHINRTPMK-BQUQLVFISA-N
XLogP8.22
TPSA199.52 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.31
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]aniline;N-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]acetamide with MolForge

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Related Compounds

1-Methyl-3-{4-[4-morpholin-4-yl-1-(1-pyridin-3-ylmethyl-piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-phenyl}-urea
CID 25260915
Pyrazolo pyrimidine, 18
CID 25261231
1-(4-{4-Morpholin-4-yl-1-[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]-1h-pyrazolo[3,4-d]pyrimidin-6-yl}phenyl)-3-pyridin-4-ylurea
CID 44182308
Pyrazolo pyrimidine, 13
CID 44233160
Pyrazolo pyrimidine, 20
CID 44233388
Pyrazolo pyrimidine, 21
CID 44233389
Pyrazolo pyrimidine, 22
CID 44233390
Methyl 4-[6-[4-(cyclopropylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 44233391
Pyrazolo pyrimidine, 24
CID 44233639
Pyrazolo pyrimidine, 25
CID 44233640
Pyrazolo pyrimidine, 27
CID 44233641
Vabametkib
CID 73504719

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]aniline;N-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]acetamide?
The IUPAC name of 4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]aniline;N-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]acetamide (CID 91403272) is 4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]aniline;N-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]acetamide.
What is the SMILES notation for 4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]aniline;N-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]acetamide?
The canonical SMILES for 4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]aniline;N-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2nc(N3C[C@@H](C)O[C@@H](C)C3)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1.C[C@@H]1CN(c2nc(-c3ccc(N)cc3)nc3c2cnn3C2CCN(Cc3cccnc3)CC2)C[C@H](C)O1.
What is the InChIKey of 4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]aniline;N-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]acetamide?
The InChIKey is VCNVDXHINRTPMK-BQUQLVFISA-N. The full InChI is InChI=1S/C30H36N8O2.C28H34N8O/c1-20-17-37(18-21(2)40-20)29-27-16-32-38(26-10-13-36(14-11-26)19-23-5-4-12-31-15-23)30(27)35-28(34-29)24-6-8-25(9-7-24)33-22(3)39;1-19-16-35(17-20(2)37-19)27-25-15-31-36(28(25)33-26(32-27)22-5-7-23(29)8-6-22)24-9-12-34(13-10-24)18-21-4-3-11-30-14-21/h4-9,12,15-16,20-21,26H,10-11,13-14,17-19H2,1-3H3,(H,33,39);3-8,11,14-15,19-20,24H,9-10,12-13,16-18,29H2,1-2H3/t20-,21+;19-,20+.
What are the key properties of 4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]aniline;N-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]acetamide?
4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]aniline;N-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]acetamide has a molecular weight of 1039.31 g/mol, XLogP of 8.22, 11 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]aniline;N-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]acetamide is sourced from PubChem (CID 91403272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).